(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o484-o485 [ doi:10.1107/S1600536804004313 ]

Ethyl (E)-2-(4-oxo-1,3-thiazinan-2-ylidene)ethanoate

M. Baranac, R. Markovic and P. J. Steel

Online 6 March 2004

Key indicators

Single-crystal X-ray study
T = 163 K
Mean (C-C) = 0.003 Å
R factor = 0.035
wR factor = 0.099
Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found



Alert level A
TYPE109_ALERT_1_A  _atom_site_aniso_U_12 is not of type numb.
PLAT211_ALERT_2_A ADP of Atom O8      is NPD .....................          ?     
PLAT230_ALERT_2_A Hirshfeld Test Diff for    O8     -   C8      ..     201.35 su    

Alert level C
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.66 mm    
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.75       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT128_ALERT_4_C Non-standard setting of Space group P2/c    ....    P2/n          
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1A    -   C6A     ..       5.65 su    
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          7       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C8 H11 N O3 S                                                     

   3 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion